REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1xzf_1_A DATA FIRST_RESID 17 DATA SEQUENCE RTTRDDLING NSAScADVIF IYARGSTETG NLGTLGPSIA SNLESAFGKD DATA SEQUENCE GVWIQGVGGA YRATLGDNAL PRGTSSAAIR EMLGLFQQAN TKcPDATLIA DATA SEQUENCE GGYSQGAALA AASIEDLDSA IRDKIAGCVL FGYTKNLQNR GRIPNYPADR DATA SEQUENCE TKVFcNTGDL VcTGSLIVAA PHLAYGPDAR GPAPEFLIEK VRAVRGS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 17 R HA 0.000 nan 4.340 nan 0.000 0.208 17 R C 0.000 176.303 176.300 0.005 0.000 0.893 17 R CA 0.000 56.100 56.100 0.000 0.000 0.921 17 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 18 T N -2.077 112.481 114.554 0.007 0.000 3.148 18 T HA 0.070 nan 4.350 nan 0.000 0.253 18 T C -0.903 173.814 174.700 0.029 0.000 1.134 18 T CA 0.906 63.017 62.100 0.019 0.000 1.051 18 T CB 0.269 69.148 68.868 0.018 0.000 0.959 18 T HN 0.020 8.262 8.240 0.004 0.000 0.525 19 T N 3.552 118.117 114.554 0.019 0.000 2.815 19 T HA 0.166 nan 4.350 nan 0.000 0.289 19 T C -1.227 173.481 174.700 0.013 0.000 1.000 19 T CA -0.169 61.941 62.100 0.017 0.000 0.958 19 T CB 1.078 69.948 68.868 0.004 0.000 0.944 19 T HN -0.395 7.803 8.240 0.012 0.049 0.442 20 R N 5.119 125.631 120.500 0.020 0.000 2.538 20 R HA 0.249 nan 4.340 nan 0.000 0.292 20 R C -1.751 174.543 176.300 -0.010 0.000 1.008 20 R CA -1.427 54.680 56.100 0.011 0.000 0.896 20 R CB 2.895 33.222 30.300 0.044 0.000 1.187 20 R HN 0.230 8.518 8.270 0.030 0.000 0.440 21 D N 5.396 125.767 120.400 -0.049 0.000 2.957 21 D HA 0.239 nan 4.640 nan 0.000 0.352 21 D C -0.217 175.985 176.300 -0.164 0.000 1.352 21 D CA -0.138 53.812 54.000 -0.083 0.000 0.831 21 D CB 1.277 42.030 40.800 -0.078 0.000 1.147 21 D HN 0.480 8.816 8.370 -0.056 0.000 0.467 22 D N 1.741 122.035 120.400 -0.176 0.000 2.149 22 D HA -0.248 nan 4.640 nan 0.000 0.198 22 D C 1.780 177.653 176.300 -0.712 0.000 0.990 22 D CA 3.710 57.468 54.000 -0.403 0.000 0.839 22 D CB -0.228 40.420 40.800 -0.253 0.000 0.948 22 D HN 0.077 8.396 8.370 -0.085 0.000 0.460 23 L N -0.865 120.157 121.223 -0.334 0.000 2.044 23 L HA -0.228 nan 4.340 nan 0.000 0.205 23 L C 0.986 177.688 176.870 -0.279 0.000 1.075 23 L CA 3.324 58.023 54.840 -0.236 0.000 0.747 23 L CB -0.257 41.825 42.059 0.040 0.000 0.903 23 L HN -0.337 7.780 8.230 -0.158 0.018 0.435 24 I N -2.376 118.076 120.570 -0.195 0.000 2.226 24 I HA -0.508 nan 4.170 nan 0.000 0.245 24 I C 1.808 177.812 176.117 -0.189 0.000 1.100 24 I CA 3.485 64.698 61.300 -0.146 0.000 1.374 24 I CB -0.297 37.643 38.000 -0.101 0.000 1.057 24 I HN -0.372 7.739 8.210 -0.164 0.000 0.413 25 N N -2.131 116.412 118.700 -0.261 0.000 2.416 25 N HA -0.054 nan 4.740 nan 0.000 0.177 25 N C 1.070 176.382 175.510 -0.329 0.000 1.036 25 N CA 0.469 53.371 53.050 -0.247 0.000 0.901 25 N CB 0.030 38.385 38.487 -0.220 0.000 0.976 25 N HN -0.185 8.022 8.380 -0.288 0.000 0.444 26 G N 0.692 109.114 108.800 -0.629 0.000 2.491 26 G HA2 -0.126 nan 3.960 nan 0.000 0.238 26 G HA3 -0.126 nan 3.960 nan 0.000 0.238 26 G C -1.898 172.885 174.900 -0.195 0.000 1.277 26 G CA -0.090 44.545 45.100 -0.775 0.000 0.851 26 G HN -0.422 7.310 8.290 -0.763 0.101 0.573 27 N N 1.663 120.412 118.700 0.080 0.000 2.430 27 N HA -0.025 nan 4.740 nan 0.000 0.265 27 N C 0.994 176.677 175.510 0.290 0.000 1.100 27 N CA 0.682 53.828 53.050 0.160 0.000 0.961 27 N CB 0.927 39.491 38.487 0.129 0.000 1.075 27 N HN 0.204 8.662 8.380 0.131 0.000 0.478 28 S N 6.330 122.149 115.700 0.198 0.000 2.440 28 S HA -0.246 nan 4.470 nan 0.000 0.238 28 S C 1.008 175.680 174.600 0.120 0.000 1.010 28 S CA 2.804 61.111 58.200 0.179 0.000 0.972 28 S CB 0.049 63.316 63.200 0.111 0.000 0.774 28 S HN 0.808 9.197 8.310 0.132 0.000 0.501 29 A N -0.680 122.201 122.820 0.103 0.000 2.119 29 A HA 0.050 nan 4.320 nan 0.000 0.216 29 A C -0.159 177.463 177.584 0.063 0.000 1.152 29 A CA 1.355 53.431 52.037 0.066 0.000 0.708 29 A CB 0.025 19.058 19.000 0.054 0.000 0.805 29 A HN 0.008 8.187 8.150 0.109 0.036 0.460 30 S N -2.527 113.236 115.700 0.105 0.000 2.204 30 S HA 0.175 nan 4.470 nan 0.000 0.178 30 S C -0.802 173.832 174.600 0.057 0.000 1.493 30 S CA -1.078 57.171 58.200 0.083 0.000 1.266 30 S CB 0.081 63.349 63.200 0.112 0.000 1.232 30 S HN -0.510 7.734 8.310 0.165 0.164 0.406 31 c N 2.116 120.662 118.600 -0.091 0.000 2.662 31 c HA -0.030 nan 4.570 nan 0.000 0.420 31 c C 0.792 174.498 174.090 -0.640 0.000 1.314 31 c CA 1.261 57.310 56.329 -0.467 0.000 1.963 31 c CB -0.068 42.252 42.510 -0.317 0.000 2.686 31 c HN 0.238 8.439 8.230 -0.048 0.000 0.609 32 A N 3.914 125.976 122.820 -1.262 0.000 2.313 32 A HA 0.067 nan 4.320 nan 0.000 0.261 32 A C -0.578 176.681 177.584 -0.542 0.000 1.090 32 A CA -0.270 51.247 52.037 -0.867 0.000 0.807 32 A CB 0.798 19.087 19.000 -1.186 0.000 1.055 32 A HN 0.349 7.091 8.150 -2.348 0.000 0.492 33 D N -0.847 119.337 120.400 -0.361 0.000 2.234 33 D HA 0.010 nan 4.640 nan 0.000 0.205 33 D C -0.452 175.667 176.300 -0.302 0.000 0.962 33 D CA 2.321 56.152 54.000 -0.281 0.000 0.855 33 D CB 0.993 41.656 40.800 -0.227 0.000 0.951 33 D HN -0.248 7.930 8.370 -0.319 0.000 0.500 34 V N -1.633 118.070 119.914 -0.351 0.000 2.638 34 V HA 0.613 nan 4.120 nan 0.000 0.306 34 V C -1.886 174.124 176.094 -0.140 0.000 1.052 34 V CA -0.876 61.240 62.300 -0.307 0.000 0.885 34 V CB 2.912 34.374 31.823 -0.602 0.000 0.999 34 V HN -0.578 7.363 8.190 -0.366 0.029 0.424 35 I N 4.656 125.222 120.570 -0.006 0.000 2.418 35 I HA 0.679 nan 4.170 nan 0.000 0.287 35 I C -2.123 174.139 176.117 0.243 0.000 1.008 35 I CA -1.324 60.062 61.300 0.144 0.000 1.104 35 I CB 2.631 40.719 38.000 0.147 0.000 1.264 35 I HN 0.539 8.742 8.210 -0.012 0.000 0.438 36 F N 9.052 129.072 119.950 0.117 0.000 2.411 36 F HA 0.668 nan 4.527 nan 0.000 0.352 36 F C -2.602 173.269 175.800 0.117 0.000 1.123 36 F CA -2.505 55.574 58.000 0.131 0.000 1.044 36 F CB 2.644 41.732 39.000 0.147 0.000 1.135 36 F HN 0.804 9.338 8.300 0.389 0.000 0.461 37 I N 8.155 128.478 120.570 -0.412 0.000 2.362 37 I HA 0.490 nan 4.170 nan 0.000 0.289 37 I C -2.626 173.106 176.117 -0.642 0.000 0.994 37 I CA -1.094 59.918 61.300 -0.481 0.000 1.158 37 I CB 2.068 39.747 38.000 -0.534 0.000 1.315 37 I HN 0.512 8.580 8.210 -0.237 0.000 0.451 38 Y N 9.085 129.003 120.300 -0.637 0.000 2.442 38 Y HA 0.472 nan 4.550 nan 0.000 0.344 38 Y C -2.956 172.848 175.900 -0.160 0.000 0.976 38 Y CA -2.031 55.799 58.100 -0.451 0.000 1.040 38 Y CB 4.429 42.611 38.460 -0.462 0.000 1.228 38 Y HN 0.473 8.580 8.280 -0.288 0.000 0.451 39 A N 6.157 128.506 122.820 -0.786 0.000 2.303 39 A HA 0.595 nan 4.320 nan 0.000 0.320 39 A C -2.169 175.117 177.584 -0.497 0.000 1.192 39 A CA -1.997 49.770 52.037 -0.449 0.000 0.821 39 A CB 2.383 21.151 19.000 -0.387 0.000 1.188 39 A HN 0.709 8.290 8.150 -0.950 0.000 0.492 40 R N 2.277 122.787 120.500 0.017 0.000 2.652 40 R HA 0.424 nan 4.340 nan 0.000 0.271 40 R C -0.018 176.404 176.300 0.202 0.000 1.129 40 R CA -0.731 55.484 56.100 0.192 0.000 1.200 40 R CB 0.855 31.298 30.300 0.238 0.000 1.146 40 R HN 0.337 8.721 8.270 0.191 0.000 0.581 41 G N -2.445 106.485 108.800 0.217 0.000 2.557 41 G HA2 0.198 nan 3.960 nan 0.000 0.292 41 G HA3 0.198 nan 3.960 nan 0.000 0.292 41 G C -1.331 173.582 174.900 0.020 0.000 1.237 41 G CA -1.886 43.220 45.100 0.009 0.000 0.978 41 G HN 0.249 9.118 8.290 0.349 -0.369 0.498 42 S N -1.053 114.635 115.700 -0.020 0.000 2.549 42 S HA -0.156 nan 4.470 nan 0.000 0.286 42 S C 0.718 175.316 174.600 -0.003 0.000 1.314 42 S CA 2.358 60.550 58.200 -0.012 0.000 1.062 42 S CB 0.190 63.392 63.200 0.004 0.000 0.865 42 S HN 0.319 8.585 8.310 -0.074 0.000 0.498 43 T N 2.417 116.949 114.554 -0.035 0.000 7.366 43 T HA -0.333 nan 4.350 nan 0.000 0.298 43 T C 0.042 174.739 174.700 -0.006 0.000 2.046 43 T CA 1.597 63.684 62.100 -0.022 0.000 3.126 43 T CB -1.234 67.636 68.868 0.004 0.000 2.130 43 T HN 0.512 8.708 8.240 -0.073 0.000 1.215 44 E N 0.853 121.055 120.200 0.004 0.000 2.374 44 E HA 0.087 nan 4.350 nan 0.000 0.260 44 E C -0.208 176.395 176.600 0.004 0.000 1.101 44 E CA -0.055 56.366 56.400 0.035 0.000 0.907 44 E CB 1.615 31.374 29.700 0.099 0.000 1.014 44 E HN -0.726 7.562 8.360 -0.010 0.066 0.427 45 T N -2.127 112.438 114.554 0.018 0.000 2.847 45 T HA 0.173 nan 4.350 nan 0.000 0.279 45 T C 0.868 175.577 174.700 0.015 0.000 0.984 45 T CA -1.065 61.038 62.100 0.005 0.000 0.988 45 T CB 1.567 70.439 68.868 0.006 0.000 1.040 45 T HN 0.147 8.406 8.240 0.033 0.000 0.528 46 G N 2.883 111.686 108.800 0.004 0.000 2.594 46 G HA2 -0.355 nan 3.960 nan 0.000 0.297 46 G HA3 -0.355 nan 3.960 nan 0.000 0.297 46 G C -0.444 174.470 174.900 0.022 0.000 1.273 46 G CA 1.351 46.458 45.100 0.012 0.000 0.974 46 G HN 0.110 8.397 8.290 -0.005 0.000 0.552 47 N N 0.055 118.784 118.700 0.049 0.000 2.170 47 N HA 0.164 nan 4.740 nan 0.000 0.222 47 N C 0.350 175.956 175.510 0.160 0.000 1.218 47 N CA -0.087 53.011 53.050 0.080 0.000 0.889 47 N CB 1.615 40.138 38.487 0.060 0.000 1.083 47 N HN 0.047 8.455 8.380 0.046 0.000 0.520 48 L N -2.430 118.889 121.223 0.160 0.000 2.717 48 L HA 0.244 nan 4.340 nan 0.000 0.239 48 L C 0.056 177.068 176.870 0.237 0.000 1.086 48 L CA -0.018 54.963 54.840 0.234 0.000 0.897 48 L CB 1.246 43.363 42.059 0.097 0.000 1.214 48 L HN -0.049 8.244 8.230 0.105 0.000 0.508 49 G N -1.133 107.757 108.800 0.152 0.000 2.564 49 G HA2 -0.444 nan 3.960 nan 0.000 0.273 49 G HA3 -0.444 nan 3.960 nan 0.000 0.273 49 G C -0.063 174.876 174.900 0.065 0.000 1.242 49 G CA 0.842 46.020 45.100 0.131 0.000 0.951 49 G HN -0.395 7.963 8.290 0.113 0.000 0.564 50 T N -3.278 111.306 114.554 0.049 0.000 2.978 50 T HA -0.029 nan 4.350 nan 0.000 0.262 50 T C 1.268 175.888 174.700 -0.133 0.000 1.063 50 T CA 2.229 64.304 62.100 -0.042 0.000 1.140 50 T CB 0.346 69.181 68.868 -0.056 0.000 0.886 50 T HN -0.213 8.488 8.240 0.107 -0.397 0.470 51 L N -0.498 120.615 121.223 -0.184 0.000 2.357 51 L HA 0.304 nan 4.340 nan 0.000 0.211 51 L C 1.754 178.411 176.870 -0.355 0.000 1.075 51 L CA 0.890 55.527 54.840 -0.338 0.000 0.830 51 L CB -0.068 41.636 42.059 -0.592 0.000 0.996 51 L HN -0.391 7.792 8.230 -0.079 0.000 0.467 52 G N -0.071 108.484 108.800 -0.409 0.000 2.476 52 G HA2 -0.222 nan 3.960 nan 0.000 0.218 52 G HA3 -0.222 nan 3.960 nan 0.000 0.218 52 G C -1.841 172.916 174.900 -0.237 0.000 1.164 52 G CA 3.315 48.062 45.100 -0.589 0.000 0.768 52 G HN -0.245 7.921 8.290 -0.207 0.000 0.560 53 P HA -0.138 nan 4.420 nan 0.000 0.216 53 P C 1.892 179.140 177.300 -0.086 0.000 1.150 53 P CA 3.136 66.191 63.100 -0.075 0.000 0.837 53 P CB -0.300 31.367 31.700 -0.054 0.000 0.786 54 S N -1.373 114.255 115.700 -0.120 0.000 2.383 54 S HA -0.233 nan 4.470 nan 0.000 0.227 54 S C 2.295 176.828 174.600 -0.111 0.000 1.026 54 S CA 3.868 62.001 58.200 -0.112 0.000 0.981 54 S CB -0.608 62.511 63.200 -0.134 0.000 0.818 54 S HN -0.632 7.592 8.310 -0.145 0.000 0.472 55 I N 1.105 121.591 120.570 -0.140 0.000 2.252 55 I HA -0.468 nan 4.170 nan 0.000 0.245 55 I C 1.326 177.352 176.117 -0.152 0.000 1.102 55 I CA 3.791 65.004 61.300 -0.145 0.000 1.385 55 I CB -0.389 37.516 38.000 -0.158 0.000 1.064 55 I HN -0.706 7.398 8.210 -0.178 0.000 0.414 56 A N -0.385 122.379 122.820 -0.093 0.000 1.883 56 A HA -0.447 nan 4.320 nan 0.000 0.217 56 A C 2.017 179.587 177.584 -0.022 0.000 1.186 56 A CA 3.493 55.516 52.037 -0.024 0.000 0.624 56 A CB -1.049 17.978 19.000 0.046 0.000 0.822 56 A HN 0.227 8.325 8.150 -0.086 0.000 0.444 57 S N -1.703 113.977 115.700 -0.034 0.000 2.370 57 S HA -0.463 nan 4.470 nan 0.000 0.226 57 S C 2.233 176.807 174.600 -0.043 0.000 1.033 57 S CA 3.808 61.991 58.200 -0.029 0.000 1.011 57 S CB -0.410 62.769 63.200 -0.036 0.000 0.852 57 S HN 0.034 8.318 8.310 -0.043 0.000 0.457 58 N N 1.797 120.457 118.700 -0.067 0.000 2.270 58 N HA -0.182 nan 4.740 nan 0.000 0.181 58 N C 2.038 177.480 175.510 -0.112 0.000 1.016 58 N CA 2.806 55.804 53.050 -0.086 0.000 0.870 58 N CB -0.190 38.245 38.487 -0.086 0.000 0.979 58 N HN -0.792 7.532 8.380 -0.074 0.011 0.431 59 L N 0.040 121.210 121.223 -0.089 0.000 2.093 59 L HA -0.369 nan 4.340 nan 0.000 0.208 59 L C 1.724 178.609 176.870 0.025 0.000 1.085 59 L CA 3.612 58.430 54.840 -0.036 0.000 0.755 59 L CB -0.356 41.723 42.059 0.034 0.000 0.904 59 L HN -0.056 8.036 8.230 -0.089 0.084 0.435 60 E N -0.483 119.739 120.200 0.037 0.000 2.110 60 E HA -0.400 nan 4.350 nan 0.000 0.193 60 E C 3.006 179.606 176.600 0.001 0.000 0.988 60 E CA 3.301 59.737 56.400 0.061 0.000 0.804 60 E CB -0.395 29.337 29.700 0.054 0.000 0.745 60 E HN 0.115 8.485 8.360 0.017 0.000 0.458 61 S N 0.236 115.905 115.700 -0.052 0.000 2.382 61 S HA -0.284 nan 4.470 nan 0.000 0.228 61 S C 1.467 175.985 174.600 -0.138 0.000 1.027 61 S CA 2.687 60.840 58.200 -0.077 0.000 0.991 61 S CB -0.033 63.117 63.200 -0.083 0.000 0.823 61 S HN -0.349 7.852 8.310 -0.054 0.076 0.469 62 A N 0.159 122.816 122.820 -0.270 0.000 1.930 62 A HA -0.086 nan 4.320 nan 0.000 0.215 62 A C 1.475 178.768 177.584 -0.485 0.000 1.176 62 A CA 2.685 54.432 52.037 -0.483 0.000 0.632 62 A CB 0.261 18.766 19.000 -0.826 0.000 0.819 62 A HN -0.517 7.385 8.150 -0.265 0.088 0.445 63 F N -5.378 114.561 119.950 -0.019 0.000 2.720 63 F HA 0.056 nan 4.527 nan 0.000 0.301 63 F C -0.274 175.521 175.800 -0.008 0.000 1.103 63 F CA -0.989 57.001 58.000 -0.017 0.000 1.291 63 F CB 1.568 40.556 39.000 -0.020 0.000 1.086 63 F HN -0.183 7.984 8.300 -0.222 0.000 0.592 64 G N -0.700 108.177 108.800 0.128 0.000 2.705 64 G HA2 -0.266 nan 3.960 nan 0.000 0.686 64 G HA3 -0.266 nan 3.960 nan 0.000 0.686 64 G C 0.786 175.755 174.900 0.115 0.000 1.285 64 G CA -0.615 44.540 45.100 0.092 0.000 0.800 64 G HN -0.337 7.899 8.290 0.068 0.095 0.611 65 K N 2.871 123.326 120.400 0.092 0.000 2.074 65 K HA -0.369 nan 4.320 nan 0.000 0.209 65 K C 1.268 177.953 176.600 0.142 0.000 1.048 65 K CA 2.723 59.077 56.287 0.110 0.000 0.926 65 K CB -0.309 32.242 32.500 0.085 0.000 0.713 65 K HN 0.547 8.839 8.250 0.070 0.000 0.444 66 D N -4.401 116.068 120.400 0.115 0.000 2.347 66 D HA 0.055 nan 4.640 nan 0.000 0.213 66 D C 0.847 177.178 176.300 0.051 0.000 0.985 66 D CA 1.528 55.597 54.000 0.115 0.000 0.879 66 D CB -0.333 40.517 40.800 0.083 0.000 0.919 66 D HN 0.093 8.503 8.370 0.092 0.015 0.526 67 G N -2.506 106.330 108.800 0.060 0.000 2.683 67 G HA2 0.000 nan 3.960 nan 0.000 0.213 67 G HA3 0.000 nan 3.960 nan 0.000 0.213 67 G C -1.970 172.893 174.900 -0.060 0.000 1.142 67 G CA 0.423 45.527 45.100 0.006 0.000 0.793 67 G HN -0.376 7.786 8.290 0.100 0.188 0.534 68 V N -1.783 118.159 119.914 0.048 0.000 2.760 68 V HA 0.609 nan 4.120 nan 0.000 0.309 68 V C -1.960 174.289 176.094 0.258 0.000 1.077 68 V CA -1.948 60.388 62.300 0.060 0.000 0.910 68 V CB 2.418 34.344 31.823 0.172 0.000 1.008 68 V HN -0.811 7.420 8.190 0.124 0.033 0.424 69 W N 7.398 128.735 121.300 0.062 0.000 2.391 69 W HA 0.390 nan 4.660 nan 0.000 0.311 69 W C -1.167 175.426 176.519 0.122 0.000 1.087 69 W CA -3.912 53.476 57.345 0.071 0.000 1.209 69 W CB 1.735 31.221 29.460 0.043 0.000 1.273 69 W HN 0.617 8.903 8.180 0.177 0.000 0.482 70 I N 4.234 124.998 120.570 0.324 0.000 2.321 70 I HA 0.468 nan 4.170 nan 0.000 0.291 70 I C -1.760 174.450 176.117 0.154 0.000 0.998 70 I CA -2.189 59.283 61.300 0.286 0.000 1.227 70 I CB -0.069 38.078 38.000 0.246 0.000 1.368 70 I HN 0.395 9.124 8.210 0.273 -0.355 0.466 71 Q N 8.192 128.052 119.800 0.099 0.000 2.303 71 Q HA 0.521 nan 4.340 nan 0.000 0.267 71 Q C -1.502 174.477 176.000 -0.034 0.000 1.011 71 Q CA -2.012 53.795 55.803 0.006 0.000 0.740 71 Q CB 3.333 32.057 28.738 -0.023 0.000 1.250 71 Q HN 0.789 9.120 8.270 0.102 0.000 0.458 72 G N 3.593 112.399 108.800 0.010 0.000 2.504 72 G HA2 0.494 nan 3.960 nan 0.000 0.288 72 G HA3 0.494 nan 3.960 nan 0.000 0.288 72 G C -1.711 173.187 174.900 -0.005 0.000 1.182 72 G CA -1.361 43.765 45.100 0.043 0.000 0.894 72 G HN 0.124 8.424 8.290 0.016 0.000 0.521 73 V N 1.871 121.792 119.914 0.010 0.000 2.353 73 V HA 0.129 nan 4.120 nan 0.000 0.264 73 V C -0.576 175.593 176.094 0.125 0.000 1.049 73 V CA 0.256 62.564 62.300 0.014 0.000 0.896 73 V CB -1.489 30.301 31.823 -0.055 0.000 1.025 73 V HN -0.167 8.046 8.190 0.038 0.000 0.475 74 G N 4.251 113.090 108.800 0.065 0.000 3.410 74 G HA2 0.290 nan 3.960 nan 0.000 0.189 74 G HA3 0.290 nan 3.960 nan 0.000 0.189 74 G C -0.540 174.395 174.900 0.058 0.000 1.404 74 G CA -0.483 44.651 45.100 0.057 0.000 0.898 74 G HN -0.450 7.853 8.290 0.021 0.000 0.650 75 G N 1.324 110.138 108.800 0.023 0.000 2.660 75 G HA2 -0.444 nan 3.960 nan 0.000 0.321 75 G HA3 -0.444 nan 3.960 nan 0.000 0.321 75 G C 0.547 175.466 174.900 0.032 0.000 1.246 75 G CA 1.020 46.132 45.100 0.020 0.000 1.000 75 G HN -0.181 8.114 8.290 0.009 0.000 0.550 76 A N 3.212 126.061 122.820 0.047 0.000 2.168 76 A HA -0.089 nan 4.320 nan 0.000 0.215 76 A C 0.094 177.744 177.584 0.110 0.000 1.152 76 A CA 0.890 52.961 52.037 0.057 0.000 0.716 76 A CB 0.302 19.330 19.000 0.047 0.000 0.794 76 A HN -0.311 8.201 8.150 0.041 -0.337 0.465 77 Y N 0.522 120.808 120.300 -0.024 0.000 2.624 77 Y HA -0.099 nan 4.550 nan 0.000 0.354 77 Y C -0.518 175.370 175.900 -0.019 0.000 1.051 77 Y CA -1.961 56.124 58.100 -0.025 0.000 1.377 77 Y CB -0.258 38.179 38.460 -0.038 0.000 1.168 77 Y HN -0.373 7.973 8.280 0.187 0.046 0.525 78 R N 7.645 128.022 120.500 -0.205 0.000 2.276 78 R HA -0.087 nan 4.340 nan 0.000 0.196 78 R C -0.795 175.250 176.300 -0.424 0.000 0.961 78 R CA -0.475 55.470 56.100 -0.259 0.000 1.024 78 R CB -0.313 29.923 30.300 -0.107 0.000 0.940 78 R HN -0.154 8.109 8.270 -0.010 0.000 0.480 79 A N -1.218 121.140 122.820 -0.770 0.000 2.687 79 A HA -0.243 nan 4.320 nan 0.000 0.299 79 A C -0.791 176.682 177.584 -0.185 0.000 1.497 79 A CA 0.428 52.117 52.037 -0.580 0.000 0.751 79 A CB -1.564 17.077 19.000 -0.598 0.000 1.048 79 A HN 0.121 7.636 8.150 -0.972 0.052 0.464 80 T N 1.040 115.539 114.554 -0.091 0.000 2.779 80 T HA 0.054 nan 4.350 nan 0.000 0.296 80 T C 1.106 175.803 174.700 -0.006 0.000 0.938 80 T CA 0.267 62.344 62.100 -0.038 0.000 1.119 80 T CB 0.490 69.348 68.868 -0.017 0.000 0.891 80 T HN -0.030 8.167 8.240 -0.071 0.000 0.526 81 L N 8.019 129.237 121.223 -0.008 0.000 2.043 81 L HA -0.265 nan 4.340 nan 0.000 0.212 81 L C 1.623 178.496 176.870 0.006 0.000 1.075 81 L CA 3.278 58.120 54.840 0.003 0.000 0.752 81 L CB -0.413 41.648 42.059 0.003 0.000 0.891 81 L HN 0.613 8.833 8.230 -0.016 0.000 0.432 82 G N -4.603 104.199 108.800 0.004 0.000 2.448 82 G HA2 -0.326 nan 3.960 nan 0.000 0.219 82 G HA3 -0.326 nan 3.960 nan 0.000 0.219 82 G C 1.248 176.153 174.900 0.009 0.000 1.127 82 G CA 1.954 47.057 45.100 0.004 0.000 0.766 82 G HN 0.313 8.590 8.290 0.001 0.014 0.552 83 D N 1.530 121.942 120.400 0.019 0.000 2.350 83 D HA -0.117 nan 4.640 nan 0.000 0.216 83 D C 2.271 178.586 176.300 0.025 0.000 0.968 83 D CA 2.206 56.223 54.000 0.029 0.000 0.894 83 D CB -0.622 40.210 40.800 0.053 0.000 0.909 83 D HN -0.359 7.887 8.370 0.020 0.136 0.520 84 N N 0.035 118.746 118.700 0.018 0.000 2.289 84 N HA -0.272 nan 4.740 nan 0.000 0.184 84 N C 0.333 175.840 175.510 -0.005 0.000 1.016 84 N CA 2.720 55.774 53.050 0.007 0.000 0.872 84 N CB -0.054 38.431 38.487 -0.005 0.000 0.973 84 N HN -0.310 8.026 8.380 0.017 0.055 0.433 85 A N -2.934 119.884 122.820 -0.004 0.000 2.208 85 A HA 0.020 nan 4.320 nan 0.000 0.209 85 A C 0.245 177.825 177.584 -0.006 0.000 1.161 85 A CA -0.032 52.000 52.037 -0.008 0.000 0.782 85 A CB 0.455 19.451 19.000 -0.007 0.000 0.816 85 A HN -0.623 7.488 8.150 0.001 0.039 0.477 86 L N -0.889 120.334 121.223 -0.000 0.000 2.464 86 L HA 0.099 nan 4.340 nan 0.000 0.264 86 L C -0.546 176.321 176.870 -0.004 0.000 1.199 86 L CA -1.779 53.062 54.840 0.001 0.000 0.818 86 L CB -0.855 41.208 42.059 0.007 0.000 1.102 86 L HN -0.595 7.461 8.230 0.004 0.176 0.473 87 P HA -0.317 nan 4.420 nan 0.000 0.219 87 P C 0.679 177.974 177.300 -0.009 0.000 1.161 87 P CA 2.889 65.984 63.100 -0.008 0.000 0.909 87 P CB 0.005 31.702 31.700 -0.005 0.000 0.793 88 R N -6.464 114.032 120.500 -0.006 0.000 2.317 88 R HA 0.010 nan 4.340 nan 0.000 0.208 88 R C 0.467 176.764 176.300 -0.004 0.000 0.914 88 R CA -0.315 55.782 56.100 -0.005 0.000 1.060 88 R CB -0.143 30.154 30.300 -0.004 0.000 1.015 88 R HN 0.135 8.403 8.270 -0.003 0.000 0.498 89 G N -2.390 106.407 108.800 -0.005 0.000 2.157 89 G HA2 -0.256 nan 3.960 nan 0.000 0.248 89 G HA3 -0.256 nan 3.960 nan 0.000 0.248 89 G C -2.144 172.762 174.900 0.011 0.000 0.979 89 G CA 0.125 45.224 45.100 -0.002 0.000 0.650 89 G HN 0.087 8.181 8.290 -0.005 0.193 0.529 90 T N -3.071 111.490 114.554 0.011 0.000 2.693 90 T HA 0.155 nan 4.350 nan 0.000 0.304 90 T C -1.960 172.754 174.700 0.023 0.000 1.471 90 T CA -1.099 61.017 62.100 0.026 0.000 0.993 90 T CB 2.042 70.904 68.868 -0.010 0.000 1.554 90 T HN -0.891 7.295 8.240 0.005 0.057 0.496 91 S N 0.048 115.773 115.700 0.042 0.000 2.652 91 S HA 0.324 nan 4.470 nan 0.000 0.270 91 S C 1.593 176.203 174.600 0.017 0.000 1.243 91 S CA -1.318 56.903 58.200 0.034 0.000 0.999 91 S CB 1.345 64.577 63.200 0.053 0.000 0.973 91 S HN 0.411 8.766 8.310 0.074 0.000 0.544 92 S N 3.352 119.060 115.700 0.014 0.000 2.383 92 S HA -0.244 nan 4.470 nan 0.000 0.227 92 S C 1.667 176.273 174.600 0.010 0.000 1.026 92 S CA 3.848 62.052 58.200 0.007 0.000 0.981 92 S CB -0.317 62.887 63.200 0.007 0.000 0.818 92 S HN 0.513 8.833 8.310 0.015 0.000 0.472 93 A N 0.870 123.702 122.820 0.020 0.000 1.902 93 A HA -0.155 nan 4.320 nan 0.000 0.217 93 A C 1.771 179.373 177.584 0.030 0.000 1.181 93 A CA 2.783 54.835 52.037 0.026 0.000 0.623 93 A CB -1.084 17.936 19.000 0.034 0.000 0.818 93 A HN 0.142 8.306 8.150 0.024 0.000 0.443 94 A N -1.346 121.499 122.820 0.041 0.000 1.902 94 A HA -0.286 nan 4.320 nan 0.000 0.217 94 A C 2.012 179.553 177.584 -0.072 0.000 1.181 94 A CA 2.841 54.888 52.037 0.015 0.000 0.623 94 A CB -0.722 18.294 19.000 0.026 0.000 0.818 94 A HN -0.533 7.636 8.150 0.049 0.010 0.443 95 I N -1.444 119.093 120.570 -0.055 0.000 2.226 95 I HA -0.581 nan 4.170 nan 0.000 0.245 95 I C 1.686 177.792 176.117 -0.019 0.000 1.100 95 I CA 4.027 65.299 61.300 -0.048 0.000 1.374 95 I CB -0.294 37.690 38.000 -0.028 0.000 1.057 95 I HN -0.514 7.677 8.210 -0.033 0.000 0.413 96 R N -0.482 120.015 120.500 -0.006 0.000 2.096 96 R HA -0.441 nan 4.340 nan 0.000 0.235 96 R C 1.977 178.278 176.300 0.002 0.000 1.127 96 R CA 3.999 60.102 56.100 0.005 0.000 0.968 96 R CB -0.295 30.010 30.300 0.008 0.000 0.861 96 R HN -0.047 8.220 8.270 -0.005 0.000 0.440 97 E N -0.321 119.875 120.200 -0.007 0.000 2.047 97 E HA -0.285 nan 4.350 nan 0.000 0.191 97 E C 2.194 178.767 176.600 -0.045 0.000 0.987 97 E CA 2.751 59.143 56.400 -0.014 0.000 0.799 97 E CB -0.455 29.249 29.700 0.007 0.000 0.752 97 E HN -0.421 7.835 8.360 -0.006 0.100 0.449 98 M N 0.175 119.733 119.600 -0.071 0.000 2.175 98 M HA -0.305 nan 4.480 nan 0.000 0.264 98 M C 2.016 178.309 176.300 -0.011 0.000 1.063 98 M CA 3.817 59.046 55.300 -0.119 0.000 1.119 98 M CB 0.055 32.573 32.600 -0.137 0.000 1.377 98 M HN -0.493 7.753 8.290 -0.074 0.000 0.415 99 L N -2.205 119.068 121.223 0.085 0.000 2.042 99 L HA -0.426 nan 4.340 nan 0.000 0.210 99 L C 2.048 178.989 176.870 0.119 0.000 1.076 99 L CA 2.952 57.892 54.840 0.168 0.000 0.749 99 L CB -0.497 41.614 42.059 0.086 0.000 0.893 99 L HN 0.343 8.598 8.230 0.041 0.000 0.432 100 G N -1.786 107.041 108.800 0.044 0.000 2.422 100 G HA2 -0.338 nan 3.960 nan 0.000 0.218 100 G HA3 -0.338 nan 3.960 nan 0.000 0.218 100 G C 1.108 176.012 174.900 0.007 0.000 1.146 100 G CA 2.050 47.165 45.100 0.026 0.000 0.769 100 G HN -0.144 8.084 8.290 0.025 0.077 0.547 101 L N 1.215 122.403 121.223 -0.059 0.000 2.056 101 L HA -0.329 nan 4.340 nan 0.000 0.207 101 L C 2.060 178.869 176.870 -0.102 0.000 1.078 101 L CA 2.688 57.452 54.840 -0.127 0.000 0.749 101 L CB -0.179 41.728 42.059 -0.254 0.000 0.901 101 L HN -0.576 7.489 8.230 -0.077 0.119 0.433 102 F N -0.974 118.970 119.950 -0.011 0.000 2.171 102 F HA -0.455 nan 4.527 nan 0.000 0.300 102 F C 2.414 178.219 175.800 0.008 0.000 1.090 102 F CA 4.304 62.302 58.000 -0.004 0.000 1.293 102 F CB -0.765 38.222 39.000 -0.020 0.000 1.013 102 F HN -0.290 7.968 8.300 -0.070 0.000 0.486 103 Q N -1.554 118.360 119.800 0.190 0.000 2.119 103 Q HA -0.399 nan 4.340 nan 0.000 0.201 103 Q C 2.605 178.655 176.000 0.084 0.000 0.972 103 Q CA 3.446 59.317 55.803 0.113 0.000 0.847 103 Q CB -0.298 28.489 28.738 0.081 0.000 0.903 103 Q HN 0.131 8.511 8.270 0.189 0.003 0.433 104 Q N -0.340 119.500 119.800 0.067 0.000 2.124 104 Q HA -0.335 nan 4.340 nan 0.000 0.202 104 Q C 2.342 178.392 176.000 0.084 0.000 0.977 104 Q CA 2.981 58.818 55.803 0.057 0.000 0.850 104 Q CB -0.168 28.589 28.738 0.031 0.000 0.901 104 Q HN 0.068 8.191 8.270 0.057 0.181 0.429 105 A N -0.581 122.298 122.820 0.099 0.000 1.902 105 A HA -0.338 nan 4.320 nan 0.000 0.217 105 A C 2.002 179.652 177.584 0.109 0.000 1.181 105 A CA 3.113 55.226 52.037 0.127 0.000 0.623 105 A CB -0.816 18.266 19.000 0.137 0.000 0.818 105 A HN 0.240 8.367 8.150 0.086 0.075 0.443 106 N N -3.582 115.180 118.700 0.105 0.000 2.166 106 N HA -0.263 nan 4.740 nan 0.000 0.186 106 N C 1.735 177.280 175.510 0.058 0.000 1.019 106 N CA 2.812 55.908 53.050 0.076 0.000 0.856 106 N CB 0.266 38.798 38.487 0.075 0.000 0.993 106 N HN -0.185 8.269 8.380 0.123 0.000 0.426 107 T N 0.546 115.137 114.554 0.062 0.000 2.809 107 T HA -0.111 nan 4.350 nan 0.000 0.260 107 T C 1.116 175.851 174.700 0.058 0.000 1.039 107 T CA 2.641 64.772 62.100 0.052 0.000 1.141 107 T CB 0.064 68.961 68.868 0.048 0.000 0.869 107 T HN -0.456 7.826 8.240 0.071 0.000 0.437 108 K N 0.661 121.110 120.400 0.081 0.000 2.057 108 K HA -0.159 nan 4.320 nan 0.000 0.206 108 K C -0.404 176.252 176.600 0.093 0.000 1.050 108 K CA 2.726 59.077 56.287 0.107 0.000 0.935 108 K CB 1.264 33.864 32.500 0.166 0.000 0.715 108 K HN -0.080 8.222 8.250 0.087 0.000 0.439 109 c N -1.360 117.283 118.600 0.071 0.000 3.188 109 c HA 0.486 nan 4.570 nan 0.000 0.230 109 c C -1.150 172.939 174.090 -0.002 0.000 1.239 109 c CA -2.839 53.494 56.329 0.007 0.000 1.494 109 c CB -1.519 40.955 42.510 -0.061 0.000 1.798 109 c HN -0.136 8.145 8.230 0.085 0.000 0.458 110 P HA -0.169 nan 4.420 nan 0.000 0.221 110 P C -0.199 177.093 177.300 -0.013 0.000 1.145 110 P CA 2.230 65.332 63.100 0.004 0.000 0.795 110 P CB -0.071 31.633 31.700 0.006 0.000 0.775 111 D N -2.348 118.032 120.400 -0.033 0.000 2.349 111 D HA 0.039 nan 4.640 nan 0.000 0.214 111 D C -0.955 175.305 176.300 -0.067 0.000 1.063 111 D CA -0.333 53.640 54.000 -0.045 0.000 0.847 111 D CB -0.670 40.101 40.800 -0.050 0.000 0.933 111 D HN 0.227 8.535 8.370 -0.038 0.040 0.513 112 A N -0.169 122.605 122.820 -0.077 0.000 2.371 112 A HA 0.306 nan 4.320 nan 0.000 0.257 112 A C -0.125 177.421 177.584 -0.064 0.000 1.089 112 A CA -0.104 51.870 52.037 -0.105 0.000 0.794 112 A CB 0.643 19.564 19.000 -0.132 0.000 1.029 112 A HN -0.599 7.353 8.150 -0.061 0.161 0.488 113 T N 3.921 118.424 114.554 -0.085 0.000 2.845 113 T HA 0.317 nan 4.350 nan 0.000 0.288 113 T C -0.774 173.920 174.700 -0.010 0.000 0.980 113 T CA 0.562 62.633 62.100 -0.049 0.000 1.071 113 T CB 0.551 69.369 68.868 -0.083 0.000 0.941 113 T HN 0.290 8.450 8.240 -0.133 0.000 0.487 114 L N 4.743 126.001 121.223 0.059 0.000 2.344 114 L HA 1.046 nan 4.340 nan 0.000 0.272 114 L C -1.324 175.653 176.870 0.179 0.000 1.035 114 L CA -1.116 53.807 54.840 0.138 0.000 0.807 114 L CB 1.600 43.781 42.059 0.204 0.000 1.237 114 L HN 0.160 8.425 8.230 0.057 0.000 0.442 115 I N -6.214 114.519 120.570 0.272 0.000 2.994 115 I HA 0.949 nan 4.170 nan 0.000 0.306 115 I C -2.310 174.082 176.117 0.458 0.000 1.195 115 I CA -1.651 59.863 61.300 0.357 0.000 1.001 115 I CB 3.910 42.124 38.000 0.358 0.000 1.244 115 I HN 0.500 8.885 8.210 0.290 0.000 0.437 116 A N -0.092 122.991 122.820 0.439 0.000 2.593 116 A HA 0.956 nan 4.320 nan 0.000 0.290 116 A C -2.224 175.585 177.584 0.374 0.000 1.126 116 A CA -1.356 50.842 52.037 0.270 0.000 0.695 116 A CB 3.579 22.724 19.000 0.242 0.000 1.290 116 A HN 0.334 8.735 8.150 0.419 0.000 0.414 117 G N -3.769 105.155 108.800 0.207 0.000 2.523 117 G HA2 0.654 nan 3.960 nan 0.000 0.291 117 G HA3 0.654 nan 3.960 nan 0.000 0.291 117 G C -2.741 172.169 174.900 0.017 0.000 1.450 117 G CA 0.237 45.532 45.100 0.325 0.000 0.790 117 G HN -0.186 8.088 8.290 -0.026 0.000 0.496 118 G N -2.949 105.882 108.800 0.051 0.000 2.632 118 G HA2 0.633 nan 3.960 nan 0.000 0.292 118 G HA3 0.633 nan 3.960 nan 0.000 0.292 118 G C -3.587 171.443 174.900 0.216 0.000 1.465 118 G CA 0.256 45.239 45.100 -0.195 0.000 0.824 118 G HN -0.130 8.298 8.290 0.229 0.000 0.509 119 Y N 2.597 122.912 120.300 0.024 0.000 2.391 119 Y HA 0.709 nan 4.550 nan 0.000 0.341 119 Y C -1.172 174.797 175.900 0.115 0.000 0.965 119 Y CA -3.242 54.950 58.100 0.154 0.000 1.067 119 Y CB 2.770 41.315 38.460 0.141 0.000 1.199 119 Y HN -0.118 8.164 8.280 0.004 0.000 0.450 120 S N 6.905 122.490 115.700 -0.190 0.000 4.114 120 S HA -0.600 nan 4.470 nan 0.000 0.618 120 S C 0.891 175.476 174.600 -0.025 0.000 1.937 120 S CA 2.845 60.933 58.200 -0.186 0.000 4.228 120 S CB -0.629 62.194 63.200 -0.628 0.000 0.216 120 S HN 0.786 9.164 8.310 0.113 0.000 0.528 121 Q N 3.579 123.363 119.800 -0.027 0.000 2.135 121 Q HA -0.273 nan 4.340 nan 0.000 0.204 121 Q C 1.973 177.991 176.000 0.029 0.000 0.981 121 Q CA 2.855 58.685 55.803 0.046 0.000 0.856 121 Q CB -0.202 28.602 28.738 0.111 0.000 0.902 121 Q HN 0.634 8.863 8.270 -0.069 0.000 0.425 122 G N -2.860 105.954 108.800 0.024 0.000 2.448 122 G HA2 -0.268 nan 3.960 nan 0.000 0.219 122 G HA3 -0.268 nan 3.960 nan 0.000 0.219 122 G C 0.331 175.168 174.900 -0.105 0.000 1.127 122 G CA 1.431 46.480 45.100 -0.086 0.000 0.766 122 G HN 0.163 8.465 8.290 0.030 0.006 0.552 123 A N 1.844 124.663 122.820 -0.001 0.000 1.897 123 A HA -0.103 nan 4.320 nan 0.000 0.215 123 A C 1.707 179.336 177.584 0.076 0.000 1.181 123 A CA 2.684 54.734 52.037 0.023 0.000 0.620 123 A CB -0.711 18.371 19.000 0.138 0.000 0.821 123 A HN -0.265 7.664 8.150 0.030 0.240 0.443 124 A N -0.738 122.165 122.820 0.138 0.000 1.898 124 A HA -0.224 nan 4.320 nan 0.000 0.216 124 A C 1.695 179.292 177.584 0.023 0.000 1.181 124 A CA 2.863 54.985 52.037 0.141 0.000 0.620 124 A CB -0.677 18.366 19.000 0.073 0.000 0.819 124 A HN -0.475 7.665 8.150 0.112 0.077 0.442 125 L N -0.956 120.223 121.223 -0.073 0.000 2.017 125 L HA -0.351 nan 4.340 nan 0.000 0.208 125 L C 1.644 178.440 176.870 -0.124 0.000 1.073 125 L CA 2.718 57.459 54.840 -0.166 0.000 0.745 125 L CB -0.769 41.053 42.059 -0.395 0.000 0.894 125 L HN 0.146 8.331 8.230 -0.076 0.000 0.432 126 A N -1.758 120.988 122.820 -0.123 0.000 1.902 126 A HA -0.397 nan 4.320 nan 0.000 0.217 126 A C 1.832 179.365 177.584 -0.084 0.000 1.181 126 A CA 3.206 55.191 52.037 -0.086 0.000 0.623 126 A CB -1.093 17.840 19.000 -0.111 0.000 0.818 126 A HN 0.144 8.104 8.150 -0.139 0.107 0.443 127 A N -2.141 120.636 122.820 -0.072 0.000 1.902 127 A HA -0.286 nan 4.320 nan 0.000 0.217 127 A C 1.956 179.527 177.584 -0.021 0.000 1.181 127 A CA 2.845 54.856 52.037 -0.042 0.000 0.623 127 A CB -0.650 18.414 19.000 0.107 0.000 0.818 127 A HN -0.110 8.009 8.150 -0.052 0.000 0.443 128 A N -2.091 120.725 122.820 -0.007 0.000 1.898 128 A HA -0.288 nan 4.320 nan 0.000 0.216 128 A C 2.240 179.808 177.584 -0.026 0.000 1.181 128 A CA 2.982 55.013 52.037 -0.011 0.000 0.620 128 A CB -0.683 18.308 19.000 -0.014 0.000 0.819 128 A HN 0.247 8.397 8.150 -0.000 0.000 0.442 129 S N -0.164 115.521 115.700 -0.026 0.000 2.356 129 S HA -0.339 nan 4.470 nan 0.000 0.223 129 S C 2.085 176.642 174.600 -0.072 0.000 1.032 129 S CA 4.505 62.707 58.200 0.003 0.000 1.005 129 S CB -0.124 63.142 63.200 0.110 0.000 0.867 129 S HN -0.186 8.105 8.310 -0.031 0.000 0.449 130 I N 1.254 121.736 120.570 -0.147 0.000 2.286 130 I HA -0.532 nan 4.170 nan 0.000 0.248 130 I C 1.267 177.287 176.117 -0.161 0.000 1.115 130 I CA 4.128 65.259 61.300 -0.282 0.000 1.392 130 I CB -0.203 37.553 38.000 -0.407 0.000 1.065 130 I HN -0.043 8.101 8.210 -0.109 0.000 0.418 131 E N 0.483 120.630 120.200 -0.088 0.000 2.077 131 E HA -0.384 nan 4.350 nan 0.000 0.193 131 E C 2.586 179.165 176.600 -0.036 0.000 0.989 131 E CA 3.487 59.864 56.400 -0.038 0.000 0.800 131 E CB -0.209 29.485 29.700 -0.011 0.000 0.746 131 E HN -0.285 8.027 8.360 -0.081 0.000 0.452 132 D N -1.165 119.211 120.400 -0.040 0.000 2.323 132 D HA -0.100 nan 4.640 nan 0.000 0.209 132 D C 0.702 176.980 176.300 -0.037 0.000 0.973 132 D CA 1.277 55.260 54.000 -0.028 0.000 0.874 132 D CB 0.191 40.982 40.800 -0.015 0.000 0.930 132 D HN -0.579 7.682 8.370 -0.044 0.082 0.521 133 L N 0.403 121.583 121.223 -0.073 0.000 2.506 133 L HA -0.157 nan 4.340 nan 0.000 0.281 133 L C 0.081 176.914 176.870 -0.062 0.000 1.228 133 L CA 0.217 55.003 54.840 -0.091 0.000 0.850 133 L CB 0.919 42.850 42.059 -0.214 0.000 1.110 133 L HN -0.707 7.311 8.230 -0.097 0.154 0.496 134 D N 3.635 124.010 120.400 -0.042 0.000 2.493 134 D HA -0.091 nan 4.640 nan 0.000 0.240 134 D C 0.562 176.841 176.300 -0.035 0.000 1.142 134 D CA 0.458 54.443 54.000 -0.026 0.000 0.872 134 D CB 1.137 41.929 40.800 -0.012 0.000 1.173 134 D HN 0.094 8.444 8.370 -0.034 0.000 0.467 135 S N 6.004 121.691 115.700 -0.022 0.000 2.387 135 S HA -0.348 nan 4.470 nan 0.000 0.230 135 S C 1.463 176.054 174.600 -0.016 0.000 1.035 135 S CA 3.200 61.390 58.200 -0.017 0.000 1.014 135 S CB -0.067 63.128 63.200 -0.009 0.000 0.836 135 S HN 0.381 8.681 8.310 -0.016 0.000 0.466 136 A N 0.720 123.533 122.820 -0.013 0.000 1.972 136 A HA -0.178 nan 4.320 nan 0.000 0.219 136 A C 1.137 178.715 177.584 -0.010 0.000 1.169 136 A CA 2.462 54.495 52.037 -0.008 0.000 0.635 136 A CB -0.504 18.494 19.000 -0.003 0.000 0.810 136 A HN -0.544 7.884 8.150 -0.011 -0.285 0.446 137 I N -3.375 117.182 120.570 -0.021 0.000 2.494 137 I HA -0.205 nan 4.170 nan 0.000 0.250 137 I C 2.142 178.216 176.117 -0.072 0.000 1.112 137 I CA 2.406 63.689 61.300 -0.029 0.000 1.438 137 I CB 0.259 38.244 38.000 -0.025 0.000 1.111 137 I HN -0.707 7.475 8.210 -0.026 0.012 0.431 138 R N 1.165 121.604 120.500 -0.102 0.000 2.105 138 R HA -0.405 nan 4.340 nan 0.000 0.239 138 R C 2.235 178.544 176.300 0.015 0.000 1.135 138 R CA 3.869 59.904 56.100 -0.109 0.000 0.967 138 R CB -0.287 29.974 30.300 -0.066 0.000 0.861 138 R HN 0.160 8.378 8.270 -0.086 0.000 0.442 139 D N -1.374 119.035 120.400 0.015 0.000 2.350 139 D HA -0.100 nan 4.640 nan 0.000 0.216 139 D C 1.355 177.672 176.300 0.028 0.000 0.968 139 D CA 2.545 56.559 54.000 0.025 0.000 0.894 139 D CB -0.807 39.995 40.800 0.002 0.000 0.909 139 D HN 0.055 8.410 8.370 -0.006 0.011 0.520 140 K N -1.442 118.973 120.400 0.025 0.000 2.426 140 K HA -0.007 nan 4.320 nan 0.000 0.193 140 K C -0.213 176.425 176.600 0.063 0.000 1.028 140 K CA 0.301 56.608 56.287 0.032 0.000 1.047 140 K CB 0.693 33.210 32.500 0.029 0.000 0.821 140 K HN -0.283 7.785 8.250 0.009 0.187 0.513 141 I N 0.862 121.489 120.570 0.094 0.000 2.329 141 I HA -0.129 nan 4.170 nan 0.000 0.295 141 I C -0.088 176.155 176.117 0.209 0.000 1.109 141 I CA -0.045 61.347 61.300 0.154 0.000 1.297 141 I CB -0.737 37.324 38.000 0.100 0.000 1.433 141 I HN -0.338 7.758 8.210 0.083 0.165 0.509 142 A N 8.819 131.722 122.820 0.138 0.000 2.066 142 A HA -0.064 nan 4.320 nan 0.000 0.218 142 A C -0.715 176.934 177.584 0.108 0.000 1.157 142 A CA 1.449 53.535 52.037 0.083 0.000 0.670 142 A CB 0.357 19.370 19.000 0.022 0.000 0.804 142 A HN 0.596 8.816 8.150 0.118 0.000 0.453 143 G N -6.246 102.686 108.800 0.221 0.000 2.667 143 G HA2 0.078 nan 3.960 nan 0.000 0.294 143 G HA3 0.078 nan 3.960 nan 0.000 0.294 143 G C -3.433 171.707 174.900 0.400 0.000 1.467 143 G CA -0.451 44.830 45.100 0.302 0.000 0.852 143 G HN -0.899 7.503 8.290 0.242 0.033 0.521 144 C N 2.333 121.919 119.300 0.476 0.000 2.608 144 C HA 0.922 nan 4.460 nan 0.000 0.325 144 C C -1.692 173.433 174.990 0.225 0.000 1.147 144 C CA -1.556 57.634 59.018 0.287 0.000 1.359 144 C CB 2.128 29.891 27.740 0.038 0.000 1.912 144 C HN 0.378 8.978 8.230 0.617 0.000 0.466 145 V N 3.419 123.447 119.914 0.189 0.000 2.513 145 V HA 0.895 nan 4.120 nan 0.000 0.299 145 V C -2.368 173.646 176.094 -0.134 0.000 1.035 145 V CA -2.841 59.459 62.300 -0.000 0.000 0.889 145 V CB 1.554 33.426 31.823 0.082 0.000 0.988 145 V HN 0.576 8.937 8.190 0.284 0.000 0.440 146 L N 3.111 124.158 121.223 -0.294 0.000 2.381 146 L HA 0.791 nan 4.340 nan 0.000 0.274 146 L C -1.276 175.461 176.870 -0.222 0.000 0.988 146 L CA -1.177 53.513 54.840 -0.250 0.000 0.824 146 L CB 2.688 44.487 42.059 -0.433 0.000 1.263 146 L HN 0.513 8.547 8.230 -0.327 0.000 0.410 147 F N 0.713 120.710 119.950 0.079 0.000 2.443 147 F HA 0.544 nan 4.527 nan 0.000 0.335 147 F C 0.596 176.309 175.800 -0.145 0.000 1.104 147 F CA -1.514 56.387 58.000 -0.166 0.000 1.013 147 F CB 1.405 40.216 39.000 -0.315 0.000 1.136 147 F HN 0.681 9.182 8.300 0.335 0.000 0.470 148 G N 3.287 111.987 108.800 -0.166 0.000 2.395 148 G HA2 -0.550 nan 3.960 nan 0.000 0.300 148 G HA3 -0.550 nan 3.960 nan 0.000 0.300 148 G C -0.980 174.132 174.900 0.354 0.000 0.998 148 G CA 0.715 45.986 45.100 0.286 0.000 1.046 148 G HN 0.558 8.596 8.290 -0.421 0.000 0.513 149 Y N 1.189 121.561 120.300 0.120 0.000 2.754 149 Y HA -0.189 nan 4.550 nan 0.000 0.349 149 Y C 0.455 176.390 175.900 0.059 0.000 1.179 149 Y CA -2.182 55.959 58.100 0.069 0.000 1.538 149 Y CB -0.130 38.349 38.460 0.032 0.000 1.200 149 Y HN -0.563 7.924 8.280 0.346 0.000 0.522 150 T N 3.998 118.602 114.554 0.083 0.000 2.977 150 T HA -0.212 nan 4.350 nan 0.000 0.271 150 T C 0.018 174.572 174.700 -0.243 0.000 1.105 150 T CA 1.825 63.882 62.100 -0.071 0.000 1.116 150 T CB -0.429 68.426 68.868 -0.023 0.000 0.878 150 T HN 0.065 8.435 8.240 0.217 0.000 0.509 151 K N -2.036 118.020 120.400 -0.573 0.000 2.514 151 K HA 0.247 nan 4.320 nan 0.000 0.207 151 K C -0.193 175.875 176.600 -0.887 0.000 1.035 151 K CA -1.365 54.556 56.287 -0.610 0.000 1.113 151 K CB -0.788 31.462 32.500 -0.417 0.000 0.846 151 K HN -0.375 7.365 8.250 -0.770 0.048 0.491 152 N N 1.749 119.915 118.700 -0.890 0.000 2.043 152 N HA -0.343 nan 4.740 nan 0.000 0.193 152 N C 0.928 176.316 175.510 -0.204 0.000 1.037 152 N CA 4.175 56.941 53.050 -0.474 0.000 0.851 152 N CB -0.031 38.386 38.487 -0.117 0.000 1.027 152 N HN -0.369 7.432 8.380 -0.698 0.161 0.422 153 L N -0.799 120.331 121.223 -0.156 0.000 2.027 153 L HA -0.324 nan 4.340 nan 0.000 0.206 153 L C 1.670 178.489 176.870 -0.085 0.000 1.074 153 L CA 3.352 58.141 54.840 -0.085 0.000 0.745 153 L CB -0.483 41.538 42.059 -0.063 0.000 0.898 153 L HN 0.120 8.247 8.230 -0.171 0.000 0.433 154 Q N -2.275 117.456 119.800 -0.116 0.000 2.135 154 Q HA -0.359 nan 4.340 nan 0.000 0.204 154 Q C 1.378 177.338 176.000 -0.067 0.000 0.981 154 Q CA 3.064 58.814 55.803 -0.087 0.000 0.856 154 Q CB -0.465 28.215 28.738 -0.097 0.000 0.902 154 Q HN 0.092 8.270 8.270 -0.152 0.000 0.425 155 N N -3.823 114.823 118.700 -0.089 0.000 2.270 155 N HA 0.131 nan 4.740 nan 0.000 0.198 155 N C -1.327 174.194 175.510 0.019 0.000 1.117 155 N CA -0.470 52.570 53.050 -0.017 0.000 0.845 155 N CB 0.384 38.891 38.487 0.034 0.000 0.980 155 N HN -0.147 8.118 8.380 -0.168 0.014 0.486 156 R N -3.179 117.317 120.500 -0.006 0.000 3.525 156 R HA -0.396 nan 4.340 nan 0.000 0.276 156 R C 0.323 176.651 176.300 0.047 0.000 1.116 156 R CA 0.342 56.450 56.100 0.013 0.000 0.745 156 R CB -2.963 27.346 30.300 0.014 0.000 1.185 156 R HN 0.013 8.061 8.270 -0.038 0.200 0.454 157 G N -5.240 103.610 108.800 0.084 0.000 2.153 157 G HA2 -0.423 nan 3.960 nan 0.000 0.252 157 G HA3 -0.423 nan 3.960 nan 0.000 0.252 157 G C -0.650 174.355 174.900 0.174 0.000 0.994 157 G CA 0.368 45.561 45.100 0.155 0.000 0.698 157 G HN 0.421 8.622 8.290 0.043 0.115 0.521 158 R N -1.941 118.676 120.500 0.196 0.000 2.919 158 R HA 0.521 nan 4.340 nan 0.000 0.260 158 R C -1.862 174.557 176.300 0.199 0.000 1.067 158 R CA -2.508 53.683 56.100 0.151 0.000 1.003 158 R CB 3.014 33.372 30.300 0.096 0.000 1.192 158 R HN -0.539 7.689 8.270 0.185 0.153 0.488 159 I N 1.785 122.441 120.570 0.144 0.000 2.339 159 I HA 0.337 nan 4.170 nan 0.000 0.290 159 I C -2.147 174.044 176.117 0.124 0.000 0.994 159 I CA -3.443 57.927 61.300 0.117 0.000 1.191 159 I CB 1.650 39.672 38.000 0.036 0.000 1.343 159 I HN 0.500 8.800 8.210 0.149 0.000 0.458 160 P HA -0.129 nan 4.420 nan 0.000 0.264 160 P C -1.559 175.786 177.300 0.075 0.000 1.183 160 P CA 1.005 64.147 63.100 0.069 0.000 0.763 160 P CB 0.184 31.911 31.700 0.046 0.000 0.807 161 N N -3.673 115.068 118.700 0.069 0.000 2.828 161 N HA -0.447 nan 4.740 nan 0.000 0.248 161 N C -2.025 173.562 175.510 0.128 0.000 1.044 161 N CA 1.325 54.415 53.050 0.068 0.000 0.851 161 N CB -1.327 37.187 38.487 0.045 0.000 1.136 161 N HN 0.252 8.666 8.380 0.057 0.000 0.572 162 Y N 0.442 120.729 120.300 -0.020 0.000 2.391 162 Y HA 0.305 nan 4.550 nan 0.000 0.341 162 Y C -2.539 173.355 175.900 -0.010 0.000 0.965 162 Y CA -2.801 55.284 58.100 -0.024 0.000 1.067 162 Y CB 2.790 41.230 38.460 -0.034 0.000 1.199 162 Y HN -0.660 7.682 8.280 0.176 0.044 0.450 163 P HA -0.054 nan 4.420 nan 0.000 0.266 163 P C -0.419 176.757 177.300 -0.206 0.000 1.195 163 P CA 0.034 62.965 63.100 -0.283 0.000 0.768 163 P CB 0.868 32.386 31.700 -0.304 0.000 0.838 164 A N 3.999 126.770 122.820 -0.082 0.000 1.972 164 A HA -0.233 nan 4.320 nan 0.000 0.219 164 A C 1.904 179.479 177.584 -0.015 0.000 1.169 164 A CA 2.796 54.815 52.037 -0.029 0.000 0.635 164 A CB -0.678 18.312 19.000 -0.016 0.000 0.810 164 A HN 0.432 8.540 8.150 -0.070 0.000 0.446 165 D N -4.648 115.735 120.400 -0.029 0.000 2.310 165 D HA -0.230 nan 4.640 nan 0.000 0.212 165 D C 1.105 177.466 176.300 0.102 0.000 0.965 165 D CA 2.313 56.328 54.000 0.025 0.000 0.879 165 D CB -0.869 39.927 40.800 -0.007 0.000 0.921 165 D HN 0.435 8.753 8.370 -0.061 0.016 0.510 166 R N -2.841 117.675 120.500 0.028 0.000 2.362 166 R HA 0.229 nan 4.340 nan 0.000 0.227 166 R C -0.948 175.599 176.300 0.412 0.000 0.905 166 R CA -0.380 55.800 56.100 0.133 0.000 1.067 166 R CB 0.893 31.085 30.300 -0.180 0.000 1.078 166 R HN -0.710 7.346 8.270 -0.099 0.155 0.516 167 T N 1.029 115.743 114.554 0.267 0.000 2.823 167 T HA 0.520 nan 4.350 nan 0.000 0.279 167 T C -1.382 173.192 174.700 -0.209 0.000 0.998 167 T CA -0.320 61.870 62.100 0.149 0.000 0.994 167 T CB 1.124 70.054 68.868 0.102 0.000 0.960 167 T HN -0.525 7.620 8.240 0.150 0.185 0.448 168 K N 6.993 127.107 120.400 -0.477 0.000 2.507 168 K HA 0.410 nan 4.320 nan 0.000 0.252 168 K C -2.249 173.955 176.600 -0.661 0.000 0.943 168 K CA -0.985 54.800 56.287 -0.837 0.000 0.808 168 K CB 3.428 34.993 32.500 -1.559 0.000 1.142 168 K HN 0.506 8.585 8.250 -0.285 0.000 0.426 169 V N 5.261 124.822 119.914 -0.588 0.000 2.435 169 V HA 0.615 nan 4.120 nan 0.000 0.290 169 V C -0.558 175.230 176.094 -0.510 0.000 1.030 169 V CA -1.145 60.912 62.300 -0.406 0.000 0.881 169 V CB 0.888 32.628 31.823 -0.138 0.000 0.983 169 V HN 0.280 8.120 8.190 -0.583 0.000 0.445 170 F N 7.030 126.902 119.950 -0.130 0.000 2.347 170 F HA 0.308 nan 4.527 nan 0.000 0.366 170 F C -1.591 174.327 175.800 0.196 0.000 1.107 170 F CA -1.538 56.489 58.000 0.044 0.000 1.058 170 F CB 1.595 40.640 39.000 0.074 0.000 1.236 170 F HN 0.967 9.227 8.300 -0.066 0.000 0.456 171 c N 5.714 124.547 118.600 0.388 0.000 2.383 171 c HA 0.326 nan 4.570 nan 0.000 0.330 171 c C -1.156 173.162 174.090 0.381 0.000 1.168 171 c CA -1.519 55.059 56.329 0.416 0.000 1.374 171 c CB 1.058 43.716 42.510 0.248 0.000 2.014 171 c HN 0.560 8.951 8.230 0.269 0.000 0.439 172 N N 5.728 124.693 118.700 0.443 0.000 2.508 172 N HA 0.069 nan 4.740 nan 0.000 0.264 172 N C 0.134 175.735 175.510 0.152 0.000 1.216 172 N CA -0.094 53.078 53.050 0.202 0.000 0.943 172 N CB 1.167 39.657 38.487 0.005 0.000 1.113 172 N HN 0.192 8.983 8.380 0.685 0.000 0.447 173 T N 2.666 117.278 114.554 0.097 0.000 2.888 173 T HA -0.112 nan 4.350 nan 0.000 0.301 173 T C 0.826 175.565 174.700 0.065 0.000 1.001 173 T CA 2.086 64.231 62.100 0.074 0.000 1.147 173 T CB -0.003 68.897 68.868 0.053 0.000 0.931 173 T HN 0.202 8.493 8.240 0.084 0.000 0.541 174 G N 7.246 116.085 108.800 0.065 0.000 2.195 174 G HA2 -0.338 nan 3.960 nan 0.000 0.246 174 G HA3 -0.338 nan 3.960 nan 0.000 0.246 174 G C -1.150 173.797 174.900 0.079 0.000 0.984 174 G CA -0.285 44.850 45.100 0.057 0.000 0.633 174 G HN 0.366 8.695 8.290 0.066 0.000 0.525 175 D N 2.085 122.557 120.400 0.120 0.000 2.402 175 D HA 0.164 nan 4.640 nan 0.000 0.235 175 D C 1.005 177.370 176.300 0.108 0.000 1.226 175 D CA -1.521 52.582 54.000 0.172 0.000 0.918 175 D CB -0.469 40.531 40.800 0.334 0.000 1.043 175 D HN -0.359 8.023 8.370 0.129 0.065 0.506 176 L N 5.082 126.335 121.223 0.050 0.000 2.261 176 L HA -0.378 nan 4.340 nan 0.000 0.216 176 L C 1.364 178.223 176.870 -0.019 0.000 1.114 176 L CA 2.404 57.250 54.840 0.010 0.000 0.777 176 L CB -0.472 41.583 42.059 -0.007 0.000 0.910 176 L HN -0.100 8.161 8.230 0.052 0.000 0.440 177 V N -5.791 114.091 119.914 -0.052 0.000 2.970 177 V HA -0.162 nan 4.120 nan 0.000 0.260 177 V C 1.625 177.707 176.094 -0.020 0.000 1.100 177 V CA 2.472 64.725 62.300 -0.079 0.000 1.122 177 V CB -1.254 30.455 31.823 -0.190 0.000 0.721 177 V HN -0.476 7.854 8.190 -0.063 -0.178 0.483 178 c N -1.290 117.336 118.600 0.044 0.000 2.618 178 c HA 0.032 nan 4.570 nan 0.000 0.264 178 c C 0.298 174.394 174.090 0.010 0.000 1.334 178 c CA 0.974 57.333 56.329 0.050 0.000 1.731 178 c CB -1.342 41.248 42.510 0.132 0.000 1.852 178 c HN -0.300 7.837 8.230 0.077 0.140 0.566 179 T N 0.377 114.932 114.554 0.002 0.000 3.266 179 T HA 0.205 nan 4.350 nan 0.000 0.278 179 T C 0.535 175.221 174.700 -0.023 0.000 1.010 179 T CA -0.370 61.727 62.100 -0.005 0.000 0.909 179 T CB -0.272 68.604 68.868 0.013 0.000 1.122 179 T HN -0.416 7.634 8.240 0.003 0.192 0.536 180 G N 1.005 109.779 108.800 -0.043 0.000 2.176 180 G HA2 -0.372 nan 3.960 nan 0.000 0.253 180 G HA3 -0.372 nan 3.960 nan 0.000 0.253 180 G C -0.945 173.929 174.900 -0.045 0.000 0.979 180 G CA -0.012 45.058 45.100 -0.049 0.000 0.641 180 G HN -0.275 7.921 8.290 -0.054 0.062 0.530 181 S N -0.193 115.481 115.700 -0.043 0.000 2.718 181 S HA 0.306 nan 4.470 nan 0.000 0.300 181 S C 0.092 174.656 174.600 -0.060 0.000 1.117 181 S CA -1.909 56.265 58.200 -0.043 0.000 1.002 181 S CB 1.214 64.394 63.200 -0.032 0.000 1.092 181 S HN -0.474 7.764 8.310 -0.041 0.048 0.542 182 L N 0.934 122.123 121.223 -0.056 0.000 3.014 182 L HA 0.238 nan 4.340 nan 0.000 0.263 182 L C -0.489 176.339 176.870 -0.071 0.000 1.207 182 L CA -0.670 54.129 54.840 -0.069 0.000 1.017 182 L CB 0.606 42.635 42.059 -0.050 0.000 1.360 182 L HN 0.283 8.488 8.230 -0.043 0.000 0.560 183 I N 1.323 121.856 120.570 -0.062 0.000 2.441 183 I HA -0.053 nan 4.170 nan 0.000 0.287 183 I C -0.370 175.705 176.117 -0.069 0.000 1.049 183 I CA -0.914 60.359 61.300 -0.046 0.000 1.381 183 I CB 0.040 38.026 38.000 -0.024 0.000 1.409 183 I HN -0.451 7.655 8.210 -0.056 0.070 0.523 184 V N 7.284 127.174 119.914 -0.040 0.000 2.348 184 V HA 0.086 nan 4.120 nan 0.000 0.270 184 V C -1.025 175.096 176.094 0.046 0.000 1.037 184 V CA -0.249 62.042 62.300 -0.014 0.000 0.872 184 V CB -0.145 31.707 31.823 0.047 0.000 1.002 184 V HN 0.264 8.443 8.190 -0.019 0.000 0.464 185 A N 7.795 130.657 122.820 0.070 0.000 2.313 185 A HA 0.419 nan 4.320 nan 0.000 0.323 185 A C -0.080 177.572 177.584 0.114 0.000 1.133 185 A CA -1.276 50.806 52.037 0.075 0.000 0.847 185 A CB 1.932 20.965 19.000 0.055 0.000 1.308 185 A HN 0.058 8.250 8.150 0.069 0.000 0.475 186 A N -0.881 121.985 122.820 0.077 0.000 1.927 186 A HA -0.177 nan 4.320 nan 0.000 0.220 186 A C -0.498 177.122 177.584 0.061 0.000 1.185 186 A CA 4.017 56.093 52.037 0.065 0.000 0.639 186 A CB -2.351 16.669 19.000 0.033 0.000 0.820 186 A HN 0.708 8.893 8.150 0.058 0.000 0.451 187 P HA -0.190 nan 4.420 nan 0.000 0.222 187 P C 1.239 178.558 177.300 0.031 0.000 1.147 187 P CA 2.337 65.442 63.100 0.009 0.000 0.790 187 P CB -0.327 31.395 31.700 0.037 0.000 0.780 188 H N -0.933 118.197 119.070 0.099 0.000 2.495 188 H HA -0.138 nan 4.556 nan 0.000 0.287 188 H C 0.638 176.186 175.328 0.366 0.000 1.033 188 H CA 2.366 58.598 56.048 0.307 0.000 1.307 188 H CB 0.120 30.038 29.762 0.260 0.000 1.401 188 H HN -0.286 8.014 8.280 0.278 0.147 0.555 189 L N -2.959 118.347 121.223 0.138 0.000 2.818 189 L HA 0.111 nan 4.340 nan 0.000 0.243 189 L C -0.611 176.215 176.870 -0.073 0.000 1.185 189 L CA -0.953 53.927 54.840 0.065 0.000 0.988 189 L CB -0.527 41.582 42.059 0.084 0.000 1.292 189 L HN -0.576 7.572 8.230 0.128 0.159 0.519 190 A N -1.358 121.325 122.820 -0.229 0.000 2.911 190 A HA 0.331 nan 4.320 nan 0.000 0.304 190 A C -0.319 177.004 177.584 -0.436 0.000 1.144 190 A CA 0.065 51.930 52.037 -0.287 0.000 0.988 190 A CB 0.034 18.894 19.000 -0.233 0.000 1.141 190 A HN -0.846 7.035 8.150 -0.317 0.079 0.552 191 Y N -2.610 117.593 120.300 -0.162 0.000 2.457 191 Y HA 0.012 nan 4.550 nan 0.000 0.263 191 Y C 1.275 176.991 175.900 -0.306 0.000 1.164 191 Y CA -0.441 57.532 58.100 -0.212 0.000 1.274 191 Y CB -0.082 38.194 38.460 -0.307 0.000 1.097 191 Y HN -0.118 7.994 8.280 -0.190 0.055 0.523 192 G N 1.296 109.993 108.800 -0.172 0.000 2.553 192 G HA2 -0.357 nan 3.960 nan 0.000 0.218 192 G HA3 -0.357 nan 3.960 nan 0.000 0.218 192 G C -1.220 173.597 174.900 -0.138 0.000 1.195 192 G CA 2.578 47.573 45.100 -0.175 0.000 0.779 192 G HN 0.617 8.749 8.290 -0.172 0.055 0.577 193 P HA -0.183 nan 4.420 nan 0.000 0.216 193 P C 1.162 178.422 177.300 -0.066 0.000 1.150 193 P CA 2.763 65.824 63.100 -0.065 0.000 0.837 193 P CB -0.289 31.387 31.700 -0.040 0.000 0.786 194 D N -2.435 117.918 120.400 -0.078 0.000 2.117 194 D HA -0.245 nan 4.640 nan 0.000 0.198 194 D C 1.800 178.006 176.300 -0.156 0.000 0.982 194 D CA 3.200 57.097 54.000 -0.172 0.000 0.828 194 D CB -0.723 39.905 40.800 -0.286 0.000 0.967 194 D HN -0.672 7.656 8.370 -0.054 0.009 0.464 195 A N -1.139 121.584 122.820 -0.162 0.000 2.015 195 A HA -0.185 nan 4.320 nan 0.000 0.219 195 A C 1.048 178.570 177.584 -0.103 0.000 1.163 195 A CA 2.342 54.278 52.037 -0.168 0.000 0.646 195 A CB -0.437 18.317 19.000 -0.409 0.000 0.806 195 A HN -0.291 7.731 8.150 -0.214 0.000 0.448 196 R N -3.569 116.872 120.500 -0.099 0.000 2.200 196 R HA -0.066 nan 4.340 nan 0.000 0.208 196 R C 0.925 177.200 176.300 -0.042 0.000 1.033 196 R CA 1.633 57.691 56.100 -0.071 0.000 1.000 196 R CB 0.550 30.809 30.300 -0.068 0.000 0.906 196 R HN -0.451 7.629 8.270 -0.112 0.122 0.462 197 G N -1.934 106.850 108.800 -0.027 0.000 2.451 197 G HA2 0.438 nan 3.960 nan 0.000 0.188 197 G HA3 0.438 nan 3.960 nan 0.000 0.188 197 G C -1.924 173.006 174.900 0.049 0.000 1.512 197 G CA 0.388 45.491 45.100 0.006 0.000 0.679 197 G HN -0.346 7.815 8.290 -0.043 0.103 0.640 198 P HA -0.136 nan 4.420 nan 0.000 0.216 198 P C 1.084 178.562 177.300 0.296 0.000 1.150 198 P CA 2.307 65.531 63.100 0.207 0.000 0.837 198 P CB -0.225 31.666 31.700 0.318 0.000 0.786 199 A N -1.322 121.582 122.820 0.140 0.000 1.845 199 A HA -0.110 nan 4.320 nan 0.000 0.215 199 A C -0.851 176.875 177.584 0.238 0.000 1.195 199 A CA 4.831 57.007 52.037 0.230 0.000 0.616 199 A CB -2.657 16.430 19.000 0.145 0.000 0.832 199 A HN 0.357 8.481 8.150 -0.043 0.000 0.443 200 P HA -0.224 nan 4.420 nan 0.000 0.218 200 P C 1.594 178.935 177.300 0.069 0.000 1.149 200 P CA 2.587 65.713 63.100 0.043 0.000 0.817 200 P CB -0.591 31.090 31.700 -0.032 0.000 0.785 201 E N -0.480 119.780 120.200 0.100 0.000 2.058 201 E HA -0.377 nan 4.350 nan 0.000 0.194 201 E C 1.977 178.661 176.600 0.141 0.000 0.997 201 E CA 3.249 59.706 56.400 0.094 0.000 0.801 201 E CB -0.234 29.532 29.700 0.111 0.000 0.746 201 E HN -0.298 8.116 8.360 0.104 0.008 0.450 202 F N 0.476 120.479 119.950 0.088 0.000 2.102 202 F HA -0.341 nan 4.527 nan 0.000 0.298 202 F C 1.504 177.355 175.800 0.086 0.000 1.105 202 F CA 3.426 61.480 58.000 0.089 0.000 1.239 202 F CB 0.210 39.283 39.000 0.121 0.000 0.991 202 F HN -0.254 8.281 8.300 0.392 0.000 0.474 203 L N -1.283 120.015 121.223 0.126 0.000 2.046 203 L HA -0.502 nan 4.340 nan 0.000 0.208 203 L C 2.228 179.109 176.870 0.020 0.000 1.077 203 L CA 3.508 58.371 54.840 0.038 0.000 0.747 203 L CB -0.328 41.796 42.059 0.109 0.000 0.896 203 L HN -0.314 8.094 8.230 0.296 0.000 0.432 204 I N -1.653 118.941 120.570 0.040 0.000 2.226 204 I HA -0.619 nan 4.170 nan 0.000 0.245 204 I C 1.805 177.936 176.117 0.023 0.000 1.100 204 I CA 4.492 65.829 61.300 0.061 0.000 1.374 204 I CB -0.364 37.570 38.000 -0.111 0.000 1.057 204 I HN 0.290 8.517 8.210 0.030 0.000 0.413 205 E N 0.394 120.559 120.200 -0.058 0.000 2.077 205 E HA -0.401 nan 4.350 nan 0.000 0.193 205 E C 2.480 179.002 176.600 -0.131 0.000 0.989 205 E CA 3.553 59.903 56.400 -0.084 0.000 0.800 205 E CB -0.170 29.474 29.700 -0.092 0.000 0.746 205 E HN -0.215 8.110 8.360 -0.059 0.000 0.452 206 K N -1.822 118.426 120.400 -0.254 0.000 2.148 206 K HA -0.187 nan 4.320 nan 0.000 0.204 206 K C 2.816 179.359 176.600 -0.095 0.000 1.050 206 K CA 2.077 58.215 56.287 -0.247 0.000 0.942 206 K CB -0.385 31.857 32.500 -0.430 0.000 0.724 206 K HN -0.175 7.870 8.250 -0.342 0.000 0.446 207 V N 0.262 120.163 119.914 -0.022 0.000 2.323 207 V HA -0.362 nan 4.120 nan 0.000 0.244 207 V C 1.939 178.050 176.094 0.029 0.000 1.041 207 V CA 4.327 66.637 62.300 0.016 0.000 1.025 207 V CB -0.590 31.279 31.823 0.077 0.000 0.656 207 V HN -0.049 8.136 8.190 -0.008 0.000 0.451 208 R N -1.244 119.296 120.500 0.066 0.000 2.120 208 R HA -0.333 nan 4.340 nan 0.000 0.234 208 R C 2.398 178.701 176.300 0.005 0.000 1.123 208 R CA 3.376 59.506 56.100 0.050 0.000 0.975 208 R CB -0.399 29.931 30.300 0.049 0.000 0.866 208 R HN 0.192 8.513 8.270 0.085 0.000 0.446 209 A N -0.594 122.214 122.820 -0.020 0.000 1.940 209 A HA -0.187 nan 4.320 nan 0.000 0.219 209 A C 1.318 178.887 177.584 -0.025 0.000 1.176 209 A CA 2.948 54.967 52.037 -0.030 0.000 0.631 209 A CB -0.350 18.618 19.000 -0.053 0.000 0.814 209 A HN 0.001 8.117 8.150 -0.031 0.016 0.446 210 V N -6.744 113.154 119.914 -0.026 0.000 3.125 210 V HA 0.074 nan 4.120 nan 0.000 0.249 210 V C 1.482 177.564 176.094 -0.022 0.000 1.113 210 V CA 1.229 63.514 62.300 -0.025 0.000 1.106 210 V CB 0.162 31.968 31.823 -0.028 0.000 0.768 210 V HN -0.582 7.578 8.190 -0.027 0.013 0.468 211 R N -1.241 119.248 120.500 -0.018 0.000 2.223 211 R HA 0.091 nan 4.340 nan 0.000 0.198 211 R C 0.864 177.161 176.300 -0.005 0.000 0.984 211 R CA 0.359 56.448 56.100 -0.018 0.000 1.018 211 R CB 1.101 31.384 30.300 -0.029 0.000 0.945 211 R HN 0.242 8.504 8.270 -0.013 0.000 0.479 212 G N -0.294 108.508 108.800 0.004 0.000 2.499 212 G HA2 -0.294 nan 3.960 nan 0.000 0.232 212 G HA3 -0.294 nan 3.960 nan 0.000 0.232 212 G C -2.333 172.581 174.900 0.023 0.000 1.251 212 G CA -0.134 44.971 45.100 0.007 0.000 0.917 212 G HN 0.028 8.212 8.290 0.004 0.109 0.580 213 S N 0.000 115.712 115.700 0.020 0.000 2.498 213 S HA 0.000 nan 4.470 nan 0.000 0.327 213 S CA 0.000 58.218 58.200 0.030 0.000 1.107 213 S CB 0.000 63.217 63.200 0.028 0.000 0.593 213 S HN 0.000 8.317 8.310 0.011 0.000 0.517